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100650-69-9 | Guanidine, N-cyano-N''-methyl-N'-[2-[[(3,4,6,7-tetrahydropyrano[3,4-d]imidazol-4-yl)methyl]thio]ethyl]-
CAS No: 100650-69-9 Catalog No: AG0002KS MDL No:
Product Description
Catalog Number:
AG0002KS
Chemical Name:
Guanidine, N-cyano-N''-methyl-N'-[2-[[(3,4,6,7-tetrahydropyrano[3,4-d]imidazol-4-yl)methyl]thio]ethyl]-
CAS Number:
100650-69-9
Molecular Formula:
C12H18N6OS
Molecular Weight:
294.3759
IUPAC Name:
2-cyano-1-methyl-1-[2-(1,4,6,7-tetrahydropyrano[3,4-d]imidazol-4-ylmethylsulfanyl)ethyl]guanidine
InChI:
InChI=1S/C12H18N6OS/c1-18(12(14)15-7-13)3-5-20-6-10-11-9(2-4-19-10)16-8-17-11/h8,10H,2-6H2,1H3,(H2,14,15)(H,16,17)
InChI Key:
AIYJLMSOTRZFDC-UHFFFAOYSA-N
SMILES:
CN=C(NC#N)NCCSCC1OCCc2c1[nH]cn2
Properties
Complexity:
395
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
294.126g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
294.377g/mol
Monoisotopic Mass:
294.126g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
129A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.2
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